18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid

C70H123IN12O27 — CID 146406462

IUPAC18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid
SMILESC[C@@H](O)C(NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CC[C@H](NCCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)NI)C(N)=O
InChIInChI=1S/C70H123IN12O27/c1-49(84)64(65(72)95)82-66(96)50(83-71)20-16-17-32-75-56(86)28-24-52(68(99)100)79-60(90)46-108-44-41-106-38-35-77-58(88)30-26-54(70(103)104)81-62(92)48-110-45-42-107-39-36-78-59(89)29-25-53(69(101)102)80-61(91)47-109-43-40-105-37-34-76-57(87)27-23-51(67(97)98)73-31-18-19-33-74-55(85)21-14-12-10-8-6-4-2-3-5-7-9-11-13-15-22-63(93)94/h49-54,64,73,83-84H,2-48H2,1H3,(H2,72,95)(H,74,85)(H,75,86)(H,76,87)(H,77,88)(H,78,89)(H,79,90)(H,80,91)(H,81,92)(H,82,96)(H,93,94)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/t49-,50+,51+,52+,53+,54+,64?/m1/s1
InChIKeyJZWPCJXSBYBITL-QOGAOYGXSA-N
MW1691.71 g/mol
LogP-0.53
Rot. Bonds76

About 18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid

18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid (PubChem CID 146406462) has the molecular formula C70H123IN12O27 and a molecular weight of 1691.71 g/mol. Its IUPAC name is 18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid
PubChem CID146406462
Molecular FormulaC70H123IN12O27
Molecular Weight1691.71 g/mol
Exact Mass1690.77
IUPAC Name18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid
SMILESC[C@@H](O)C(NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CC[C@H](NCCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)NI)C(N)=O
InChIInChI=1S/C70H123IN12O27/c1-49(84)64(65(72)95)82-66(96)50(83-71)20-16-17-32-75-56(86)28-24-52(68(99)100)79-60(90)46-108-44-41-106-38-35-77-58(88)30-26-54(70(103)104)81-62(92)48-110-45-42-107-39-36-78-59(89)29-25-53(69(101)102)80-61(91)47-109-43-40-105-37-34-76-57(87)27-23-51(67(97)98)73-31-18-19-33-74-55(85)21-14-12-10-8-6-4-2-3-5-7-9-11-13-15-22-63(93)94/h49-54,64,73,83-84H,2-48H2,1H3,(H2,72,95)(H,74,85)(H,75,86)(H,76,87)(H,77,88)(H,78,89)(H,79,90)(H,80,91)(H,81,92)(H,82,96)(H,93,94)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/t49-,50+,51+,52+,53+,54+,64?/m1/s1
InChIKeyJZWPCJXSBYBITL-QOGAOYGXSA-N
XLogP-0.53
TPSA591.16 Ų
H-Bond Donors18
H-Bond Acceptors24
Rotatable Bonds76
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001691.71
LogP ≤ 5-0.53
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 146575847
18-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118610094
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-[[(2S)-3-hydroxy-2-(iodoamino)propanoyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118565357
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138731302
18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88882151
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-6-methoxy-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 171750582
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(ethyliodanuidylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 163604656
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 134184358
18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387650
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118011466
16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118011431

Frequently Asked Questions

What is the IUPAC name of 18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid (CID 146406462) is 18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid is C[C@@H](O)C(NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CC[C@H](NCCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)NI)C(N)=O.
What is the InChIKey of 18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid?
The InChIKey is JZWPCJXSBYBITL-QOGAOYGXSA-N. The full InChI is InChI=1S/C70H123IN12O27/c1-49(84)64(65(72)95)82-66(96)50(83-71)20-16-17-32-75-56(86)28-24-52(68(99)100)79-60(90)46-108-44-41-106-38-35-77-58(88)30-26-54(70(103)104)81-62(92)48-110-45-42-107-39-36-78-59(89)29-25-53(69(101)102)80-61(91)47-109-43-40-105-37-34-76-57(87)27-23-51(67(97)98)73-31-18-19-33-74-55(85)21-14-12-10-8-6-4-2-3-5-7-9-11-13-15-22-63(93)94/h49-54,64,73,83-84H,2-48H2,1H3,(H2,72,95)(H,74,85)(H,75,86)(H,76,87)(H,77,88)(H,78,89)(H,79,90)(H,80,91)(H,81,92)(H,82,96)(H,93,94)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/t49-,50+,51+,52+,53+,54+,64?/m1/s1.
What are the key properties of 18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid?
18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid has a molecular weight of 1691.71 g/mol, XLogP of -0.53, 76 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(5S)-6-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]butylamino]-18-oxooctadecanoic acid is sourced from PubChem (CID 146406462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).